4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid

C35H45NO6 — CID 70375001

IUPAC4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)NC1CCC2C(C1)c1c(OC(=O)CCC(=O)O)cc(OC(C)CCCc3ccccc3)cc1C1CCCCC12
InChIInChI=1S/C35H45NO6/c1-22(9-8-12-24-10-4-3-5-11-24)41-26-20-31-28-14-7-6-13-27(28)29-16-15-25(36-23(2)37)19-30(29)35(31)32(21-26)42-34(40)18-17-33(38)39/h3-5,10-11,20-22,25,27-30H,6-9,12-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyHIHWHCVUCDKLHG-UHFFFAOYSA-N
MW575.75 g/mol
LogP6.92
Rot. Bonds11

About 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid

4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid (PubChem CID 70375001) has the molecular formula C35H45NO6 and a molecular weight of 575.75 g/mol. Its IUPAC name is 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid
PubChem CID70375001
Molecular FormulaC35H45NO6
Molecular Weight575.75 g/mol
Exact Mass575.32
IUPAC Name4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)NC1CCC2C(C1)c1c(OC(=O)CCC(=O)O)cc(OC(C)CCCc3ccccc3)cc1C1CCCCC12
InChIInChI=1S/C35H45NO6/c1-22(9-8-12-24-10-4-3-5-11-24)41-26-20-31-28-14-7-6-13-27(28)29-16-15-25(36-23(2)37)19-30(29)35(31)32(21-26)42-34(40)18-17-33(38)39/h3-5,10-11,20-22,25,27-30H,6-9,12-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyHIHWHCVUCDKLHG-UHFFFAOYSA-N
XLogP6.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
CID 70542685
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
CID 19856443
N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
CID 70375128
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
CID 70532227
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429

Frequently Asked Questions

What is the IUPAC name of 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid (CID 70375001) is 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid is CC(=O)NC1CCC2C(C1)c1c(OC(=O)CCC(=O)O)cc(OC(C)CCCc3ccccc3)cc1C1CCCCC12.
What is the InChIKey of 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid?
The InChIKey is HIHWHCVUCDKLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO6/c1-22(9-8-12-24-10-4-3-5-11-24)41-26-20-31-28-14-7-6-13-27(28)29-16-15-25(36-23(2)37)19-30(29)35(31)32(21-26)42-34(40)18-17-33(38)39/h3-5,10-11,20-22,25,27-30H,6-9,12-19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid?
4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid has a molecular weight of 575.75 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 70375001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).